Chemical Properties of L-2,3-Diaminopropionic acid, N-ethoxycarbonyl, (S)-1-phenylethylamide

InChI

InChI=1S/C17H25N3O5/c1-4-24-16(22)18-11-14(20-17(23)25-5-2)15(21)19-12(3)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,18,22)(H,19,21)(H,20,23)/t12-,14-/m1/s1

InChI Key

VPHQYHMUSQAPPH-TZMCWYRMSA-N

Formula

C17H25N3O5

SMILES

CCOC(=O)NCC(NC(=O)OCC)C(=O)NC(C)c1ccccc1

Molecular Weight¹

351.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.41	kJ/mol	Joback Calculated Property
logPoct/wat	1.725		Crippen Calculated Property
McVol	273.020	ml/mol	McGowan Calculated Property
Inp	[2539.00; 2539.00]
Inp	2539.00		NIST
Inp	2539.00		NIST
Tfus	368.94	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[390.38; 894.83]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.71300e+00
Coefficient B			1.64276e+00
Coefficient C			-8.76500e-04
Coefficient D			1.23860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	390.38	J/mol×K	273.00	Calculated Property
Cp,gas	481.67	J/mol×K	353.78	Calculated Property
Cp,gas	563.23	J/mol×K	434.56	Calculated Property
Cp,gas	635.46	J/mol×K	515.33	Calculated Property
Cp,gas	698.75	J/mol×K	596.11	Calculated Property
Cp,gas	753.50	J/mol×K	676.89	Calculated Property
Cp,gas	800.09	J/mol×K	757.67	Calculated Property
Cp,gas	838.91	J/mol×K	838.44	Calculated Property
Cp,gas	870.36	J/mol×K	919.22	Calculated Property
Cp,gas	894.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-2,3-Diaminopropionic acid, N-ethoxycarbonyl, (S)-1-phenylethylamide.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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